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6Q0Y
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BU of 6q0y by Molmil
Crystal structure of MurA from Clostridium difficile, mutant C116S, in the presence of Uridine-Diphosphate-N-Acetylglucosamine
分子名称: 1,2-ETHANEDIOL, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE
著者Dopkins, B.J, Call, C.J, Thoden, J.B, Holden, H.M.
登録日2019-08-02
公開日2019-11-27
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of MurA from Clostridium difficile, mutant C116S, in the presence of Uridine-Diphosphate-N-Acetylglucosamine
To Be Published
6Y87
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BU of 6y87 by Molmil
Crystal Structure of the Homospermidine Synthase (HSS) from Pseudomonas aeruginosa in Complex with NAD and PUT
分子名称: 1,4-DIAMINOBUTANE, Homospermidine synthase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
著者Helfrich, F, Scheidig, A.J.
登録日2020-03-03
公開日2021-03-31
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Structural and catalytic characterization of Blastochloris viridis and Pseudomonas aeruginosa homospermidine synthases supports the essential role of cation-pi interaction.
Acta Crystallogr D Struct Biol, 77, 2021
8EXG
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BU of 8exg by Molmil
Human Carbonic Anhydrase II bound N-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)-4-sulfamoylbenzamide
分子名称: (4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid, Carbonic anhydrase 2, MERCURIBENZOIC ACID, ...
著者Kohlbrand, A.J, O'Herin, C.B.
登録日2022-10-25
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Development of Human Carbonic Anhydrase II Heterobifunctional Degraders.
J.Med.Chem., 2023
8KEE
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BU of 8kee by Molmil
Cyanophage A-1(L) sheath-tube
分子名称: sheath, tube
著者Yu, R.C, Li, Q, Zhou, C.Z.
登録日2023-08-11
公開日2024-04-10
実験手法ELECTRON MICROSCOPY (3.26 Å)
主引用文献Structure of the intact tail machine of Anabaena myophage A-1(L).
Nat Commun, 15, 2024
8F2P
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BU of 8f2p by Molmil
Nef SF2 dimerization mutant bound to Hck SH3
分子名称: C-terminal core protein, Tyrosine-protein kinase HCK
著者Thomas, C.E, Alvarado, J.J, Smithgall, T.E.
登録日2022-11-08
公開日2023-02-22
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献Neutron Reflectometry and Molecular Simulations Demonstrate HIV-1 Nef Homodimer Formation on Model Lipid Bilayers.
J.Mol.Biol., 435, 2023
8R2E
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BU of 8r2e by Molmil
X-ray crystallographic structure of SnoaL2 in complex with the polyketide reaction product
分子名称: 3',4'-demethoxy-nogalose-1-hydroxy-nogalamycinone, SnoL
著者Schnell, R, Schneider, G.
登録日2023-11-04
公開日2024-08-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Mechanism of Two-Component Mono-Oxygenases Involved in Anthracycline 1-Hydroxylation
Acs Catalysis, 2024
6YH9
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BU of 6yh9 by Molmil
Crystal structure of chimeric carbonic anhydrase XII with 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
分子名称: 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, ZINC ION
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2020-03-28
公開日2021-04-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII.
Chemistryopen, 10, 2021
6YH7
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BU of 6yh7 by Molmil
Crystal structure of chimeric carbonic anhydrase XII with 3-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
分子名称: 3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ...
著者Smirnov, A, Manakova, E, Grazulis, S.
登録日2020-03-28
公開日2021-04-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Switching the Inhibitor-Enzyme Recognition Profile via Chimeric Carbonic Anhydrase XII.
Chemistryopen, 10, 2021
7OZB
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BU of 7ozb by Molmil
FGFR1 kinase domain (residues 458-765) with mutations C488A, C584S in complex with 38.
分子名称: 1,2-ETHANEDIOL, 4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol, Fibroblast growth factor receptor 1, ...
著者Trinh, C.H, Turner, L.D, Fishwick, C.W.G.
登録日2021-06-27
公開日2021-12-01
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献From Fragment to Lead: De Novo Design and Development toward a Selective FGFR2 Inhibitor.
J.Med.Chem., 65, 2022
8KE9
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BU of 8ke9 by Molmil
The CBD domain of cyanophage A-1(L) short tail fiber
分子名称: Tail fiber protein
著者Yu, R.C, Li, Q, Zhou, C.Z.
登録日2023-08-11
公開日2024-04-10
最終更新日2025-07-02
実験手法ELECTRON MICROSCOPY (3.76 Å)
主引用文献Structure of the intact tail machine of Anabaena myophage A-1(L).
Nat Commun, 15, 2024
4X59
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BU of 4x59 by Molmil
Anthranilate phosphoribosyltransferase variant P180A from Mycobacterium tuberculosis in complex with PRPP and Mg
分子名称: 1-O-pyrophosphono-5-O-phosphono-alpha-D-ribofuranose, Anthranilate phosphoribosyltransferase, GLYCEROL, ...
著者Cookson, T.V.M, Evans, G.L, Parker, E.J, Lott, J.S.
登録日2014-12-04
公開日2015-11-25
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structures of Mycobacterium tuberculosis Anthranilate Phosphoribosyltransferase Variants Reveal the Conformational Changes That Facilitate Delivery of the Substrate to the Active Site.
Biochemistry, 54, 2015
7ASL
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BU of 7asl by Molmil
HIV-1 Gag immature lattice. GagSP1T8I
分子名称: Gag protein
著者Mendonca, L, Zhang, P.
登録日2020-10-27
公開日2021-06-23
最終更新日2025-07-02
実験手法ELECTRON MICROSCOPY (4.5 Å)
主引用文献CryoET structures of immature HIV Gag reveal six-helix bundle.
Commun Biol, 4, 2021
6W4R
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BU of 6w4r by Molmil
Structure of Tdp1 catalytic domain in complex with inhibitor XZ633p
分子名称: 1,2-ETHANEDIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzene-1,2-dicarboxylic acid, ...
著者Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S.
登録日2020-03-11
公開日2021-03-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.819 Å)
主引用文献Tdp1 catalytic domain
To Be Published
4X6O
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BU of 4x6o by Molmil
FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl (4-{4-chloro-2-[(1S)-1-({3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]propanoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
分子名称: 1,2-ETHANEDIOL, Coagulation factor XI, light chain, ...
著者Wei, A.
登録日2014-12-08
公開日2015-02-18
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-based design of inhibitors of coagulation factor XIa with novel P1 moieties.
Bioorg.Med.Chem.Lett., 25, 2015
8TCT
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BU of 8tct by Molmil
Structure of 3K-GlcH bound Bacteroides thetaiotaomicron 3-Keto-beta-glucopyranoside-1,2-Lyase BT1
分子名称: 1,5-anhydro-D-ribo-hex-3-ulose, COBALT (II) ION, PHOSPHATE ION, ...
著者Lazarski, A.C, Worrall, L.J, Strynadka, N.C.J.
登録日2023-07-02
公開日2024-06-12
最終更新日2024-07-17
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献An alternative broad-specificity pathway for glycan breakdown in bacteria.
Nature, 631, 2024
6Q8B
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BU of 6q8b by Molmil
Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with 5'-O-(N-(L-Leucyl)-Sulfamoyl)N3-methyluridine
分子名称: 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ...
著者Pang, L, De Graef, S, Strelkov, S.V, Weeks, S.D.
登録日2018-12-14
公開日2019-04-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases.
Eur.J.Med.Chem., 173, 2019
6W7J
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BU of 6w7j by Molmil
Structure of Tdp1 catalytic domain in complex with inhibitor XZ635p
分子名称: 1,2-ETHANEDIOL, 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyridin-3-yl]amino}benzene-1,2-dicarboxylic acid, Tyrosyl-DNA phosphodiesterase 1
著者Lountos, G.T, Zhao, X.Z, Kiselev, E, Tropea, J.E, Needle, D, Pommier, Y, Burke, T.R, Waugh, D.S.
登録日2020-03-19
公開日2021-03-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.489 Å)
主引用文献Tdp1 catalytic domain
To Be Published
4WL4
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BU of 4wl4 by Molmil
Crystal structure of human carbonic anhydrase II in complex with the 6-hydroxy-chromene-2-thione inhibitor
分子名称: 1,2-ETHANEDIOL, 6-hydroxy-2H-chromene-2-thione, Carbonic anhydrase 2, ...
著者Ferraroni, M.
登録日2014-10-06
公開日2015-10-14
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献New classes of carbonic anhydrase inhibitors
to be published
4WYG
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BU of 4wyg by Molmil
Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis complexed with a fragment hit
分子名称: 1,2-ETHANEDIOL, 1-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}methanamine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Dai, R, Finzel, B.C.
登録日2014-11-17
公開日2015-07-08
最終更新日2025-04-02
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA.
J.Med.Chem., 58, 2015
6O1S
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BU of 6o1s by Molmil
Structure of human plasma kallikrein protease domain with inhibitor
分子名称: 1,2-ETHANEDIOL, N-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide, PHOSPHATE ION, ...
著者Partridge, J.R, Choy, R.M.
登録日2019-02-21
公開日2019-03-06
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Structures of full-length plasma kallikrein bound to highly specific inhibitors describe a new mode of targeted inhibition.
J.Struct.Biol., 206, 2019
6WAK
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BU of 6wak by Molmil
A crystal structure of EGFR(T790M/V948R) in complex with LN3754
分子名称: Epidermal growth factor receptor, MAGNESIUM ION, N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide, ...
著者Heppner, D.E, Eck, M.J.
登録日2020-03-25
公開日2021-03-31
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Design of a "Two-in-One" Mutant-Selective Epidermal Growth Factor Receptor Inhibitor That Spans the Orthosteric and Allosteric Sites.
J.Med.Chem., 65, 2022
8RSI
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BU of 8rsi by Molmil
Crystal structure of Methanobrevibacter oralis macrodomain
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, GLUTAMIC ACID, ...
著者Ariza, A.
登録日2024-01-24
公開日2024-09-25
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.059 Å)
主引用文献Evolutionary and molecular basis of ADP-ribosylation reversal by zinc-dependent macrodomains.
J.Biol.Chem., 300, 2024
6QEF
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BU of 6qef by Molmil
CRYSTAL STRUCTURE OF HUMAN METHIONINE AMINOPEPTIDASE-2 IN COMPLEX WITH AN INHIBITOR (S)-3-Hydroxy-2-oxo-1-phenyl-pyrrolidine-3-carboxylic acid 3-chloro-5-fluoro-benzylamide
分子名称: (3~{S})-~{N}-[(3-chloranyl-5-fluoranyl-phenyl)methyl]-3-oxidanyl-2-oxidanylidene-1-phenyl-pyrrolidine-3-carboxamide, 1,2-ETHANEDIOL, GLYCEROL, ...
著者Musil, D, Heinrich, T, Lehmann, M.
登録日2019-01-07
公開日2019-05-01
最終更新日2024-05-15
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Discovery and Structure-Based Optimization of Next-Generation Reversible Methionine Aminopeptidase-2 (MetAP-2) Inhibitors.
J.Med.Chem., 62, 2019
8AI1
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BU of 8ai1 by Molmil
Crystal structure of radical SAM epimerase EpeE from Bacillus subtilis with [4Fe-4S] clusters and S-adenosyl-L-homocysteine bound.
分子名称: 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, IRON/SULFUR CLUSTER, ...
著者Kubiak, X, Polsinelli, I, Chavas, L.M.G, Legrand, P, Fyfe, C.D, Benjdia, A, Berteau, O.
登録日2022-07-25
公開日2024-01-10
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural and mechanistic basis for RiPP epimerization by a radical SAM enzyme.
Nat.Chem.Biol., 20, 2024
6NXC
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BU of 6nxc by Molmil
ECAI(T162A) MUTANT IN COMPLEX WITH CITRATE AT PH 4
分子名称: 1,2-ETHANEDIOL, ASPARAGINE, CHLORIDE ION, ...
著者Lubkowski, J, Wlodawer, A.
登録日2019-02-08
公開日2019-08-07
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Opportunistic complexes of E. coli L-asparaginases with citrate anions.
Sci Rep, 9, 2019

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